[(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C22H26O2 — CID 122196511

IUPAC[(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H26O2/c1-17(2)16-20-11-13-21(14-12-20)18(3)22(23)24-15-7-10-19-8-5-4-6-9-19/h4-14,17-18H,15-16H2,1-3H3/b10-7+
InChIKeySPJHTGMQFLFYQG-JXMROGBWSA-N
MW322.45 g/mol
LogP5.25
Rot. Bonds7

About [(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 122196511) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID122196511
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H26O2/c1-17(2)16-20-11-13-21(14-12-20)18(3)22(23)24-15-7-10-19-8-5-4-6-9-19/h4-14,17-18H,15-16H2,1-3H3/b10-7+
InChIKeySPJHTGMQFLFYQG-JXMROGBWSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 122196511) is [(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OC/C=C/c2ccccc2)cc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is SPJHTGMQFLFYQG-JXMROGBWSA-N. The full InChI is InChI=1S/C22H26O2/c1-17(2)16-20-11-13-21(14-12-20)18(3)22(23)24-15-7-10-19-8-5-4-6-9-19/h4-14,17-18H,15-16H2,1-3H3/b10-7+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 322.45 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 122196511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).